Integrated Computational and Experimental Chemistry Program

Monday, May 23 to Friday, July 29, 2022

Duquesne University is excited to invite undergraduate biochemistry and chemistry majors interested in research to apply to the Integrated Computational and Experimental Chemistry NSF-REU Program, sponsored by the National Science Foundation's Research Experiences for Undergraduates (REU) program.


Application deadline: Friday, February 25, 2022

Program Objectives

The novelty of the program is that students will learn how to integrate computational techniques into their repertoire of problem solving skills to be more effective in the laboratory. The objectives are:

  1. Connection of student(s) with faculty from the same institution to forge in-house student-mentor relationships (when possible).

  2. Extension of meaningful research experiences beyond the 10 weeks at the summer site throughout the academic year (if appropriate).

  3. Focus on the career development of faculty mentors through peer-review publications and single investigator grants.

  4. Meaningful and novel research experiences in nationally recognized research groups at Duquesne in exciting and broad scientific themes, such as nanotechnology, homeland security, advanced instrumentation, forensic sciences, pharmaceutical drug design and chemical biology.

  5. Training by academic and industrial experts on the fundamentals of molecular modeling, and the use of state-of-the-art computational facilities and modern software to advance experimental research (Doug Fox, Gaussian).

  6. Opportunities for underrepresented students, female scientists, and those who might not otherwise have the opportunity of a research experience, particularly those from institutions where research programs are limited.

  7. Professional development through exposure to world-renowned industrial experts from Gaussian (Doug Fox), SGI and CCG, and academic faculty from Terry Stouch (Rutgers), Ken Jordan (U. Pittsburgh) and Michelle Francl (Bryn Mawr College).

  8. Ethics training by Duquesne staff and faculty, culminating in a final ethics symposium attended by more than 120 summer research undergraduates from Duquesne University, University of Pittsburgh, Carnegie Mellon University and the Pittsburgh Tissue Engineering Initiative.

Program Fundamentals

The assumption is that the students will enter with little or no understanding of computational chemistry. The process of teaching undergraduate students how to utilize computational tools will begin with a three evening computational workshop, during the first week of the 10-week URP schedule. The workshop will continue as needed once a week, until the students master the basic skills of molecular modeling.

Each student will work as a team member with other graduate students and faculty members. However, each student will have a research project independent of the other students. Each project has many components and possible directions. Depending upon the level of the student, the goals set for each will vary. The faculty will adapt to maximize the impact of the research experience on each individual research student. The objective is to have each student rise to his or her highest possible potential, and have a positive and productive experience. Each project taken on by a student is intended to be publishable and assist the student in their scientific growth.

Each participant will choose an active research group in which to conduct an independent experimental research project directed by a member of our faculty. The carefully crafted project will involve a need for computational modeling. The students will learn both electronic structure methods and molecular dynamics simulations and will be assigned a computational mentor to complement their research experience. Participants will be expected to spend approximately 40 hours per week on their research problem and consult with their advisor on a regular basis.

Application Requirements

Applications are sought from undergraduate science majors (preference will be given to biochemistry and chemistry majors) who have completed at least one semester of organic chemistry and laboratory. See Application Information to review the application requirements and to apply online.

Cumulative Statistics

1998 - 2017 Chemistry and Biochemistry Statistics